lmmentel / batchcalculator
Batch Calculator for Zeolite synthesis
☆10Updated 6 years ago
Related projects ⓘ
Alternatives and complementary repositories for batchcalculator
- python simulation interface for molecular modeling☆88Updated 2 years ago
- Tools for implementing and consuming OPTIMADE APIs in Python☆71Updated this week
- The MOF website for property prediction and community engagement.☆29Updated this week
- General purpose tools for high-throughput catalysis☆85Updated 4 months ago
- Python package to aid materials design and informatics☆100Updated this week
- ☆79Updated 9 years ago
- ☆64Updated 3 years ago
- molSimplify code☆173Updated this week
- NOMAD lets you manage and share your materials science data in a way that makes it truly useful to you, your group, and the community.☆77Updated this week
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆16Updated 9 months ago
- Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Scienc…☆25Updated 2 months ago
- Examples of using the Atomic Simulation Environment☆30Updated 8 years ago
- MongoDB aggregation machine☆38Updated this week
- Python wrapper for the NCI Chemical Identifier Resolver (CIR)☆119Updated 8 months ago
- ☆18Updated last month
- Be a master builder of databases of material properties. Avoid the Kragle.☆55Updated this week
- A Python (version 2.7) script for calculating the IR spectrum based on the Fast Fourier Transform (FFT) of the Auto-Correlation Function …☆16Updated last year
- Python wrapper for the ChemSpider API☆112Updated 6 years ago
- Open-source first-principles computational toolkit for the efficient calculation of the strength of materials in 1D, 2D, and 3D materials…☆15Updated 6 months ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆20Updated 3 years ago
- Pizza.py is a loosely integrated collection of tools written in Python, many of which provide pre- and post-processing capability for th…☆57Updated 3 years ago
- An ecosystem for digital reticular chemistry☆44Updated 2 months ago
- The functions of superalloyDigger toolkit include batch downloading documents in XML and TXT format from the Elsevier database, locating …☆50Updated 4 months ago
- Machine Learning for Catalyst Design and Discovery☆14Updated 5 years ago
- Parallel algorithms for MDAnalysis☆32Updated 3 months ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆137Updated 2 months ago
- Python API wrapping the AFLUX API language for AFLOW library.☆25Updated 3 years ago
- ☆57Updated this week
- ☆11Updated 3 weeks ago
- Statistical models to predict new materials☆14Updated last year